Journal
PROGRESS IN POLYMER SCIENCE
Volume 84, Issue -, Pages 89-114Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.progpolymsci.2018.06.005
Keywords
Ziegler-Natta catalysts; Olefin polymerization; DFT; Computational modeling; Polyolefin
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Funding
- KAUST [KAUST-2017-C0854]
- University of Naples Federico II (Ricerca di Ateneo 2017 of University of Naples Federico II) [DR_409_2017]
- Spanish MINECO [CTQ2014-59832-JIN]
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Since 1963, when Karl Ziegler and Giulio Natta were jointly awarded the Nobel Prize for their discoveries of the catalytic polymerization of olefins with Ti-chlorides and Al-alkyls, heterogeneous Ziegler-Natta (ZN) catalysts have become the main catalysts for the industrial production of polyolefins. Despite of the relevance of ZN catalysts for the large-scale production of polyolefins, a clear mechanistic understanding of these catalysts is still incomplete due to the elusive nature of the active site structures. Over the last two decades, researchers have used density functional theory (DFT) methods to clarify the polymerization mechanisms and to identify the nature of the active sites, unraveling the influence of supports, cocatalysts, and the effect of internal and external donors on the polymerization processes. Major efforts were dedicated to understanding the origin of stereoselectivity in alpha-olefin polymerization as well as the termination reactions mechanisms, and the role that impurities can play in heterogeneous ZN catalysis. Here, we review the DFT studies on heterogeneous ZN catalysts and suggest promising areas for future research. (C) 2018 Elsevier B.V. All rights reserved.
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